The H•-atom transfer (HAT) reaction is investigated in the gas phase starting from two different entrance channels, O2•+ / CH2X2 and CH2X2•+ / O2 (X= F, Cl), i.e. as a step of hydride transfer and as HAT, respectively. The analysis of the spin and charge along the reaction path shows that the hydrogen-atom transfer occurs through the same reacting configuration, irrespective of whether the reactants are developed within the complex or they are free isolated species.

The Oxidative Mechanism in the Electrophilic C--H Activation: The Case of CH2F2 and CH2Cl2

ROSI, Marzio;
2013

Abstract

The H•-atom transfer (HAT) reaction is investigated in the gas phase starting from two different entrance channels, O2•+ / CH2X2 and CH2X2•+ / O2 (X= F, Cl), i.e. as a step of hydride transfer and as HAT, respectively. The analysis of the spin and charge along the reaction path shows that the hydrogen-atom transfer occurs through the same reacting configuration, irrespective of whether the reactants are developed within the complex or they are free isolated species.
2013
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11391/936583
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